2-dibutoxyphosphorylethynylbenzene

C16H23O3P — CID 10541814

IUPAC2-dibutoxyphosphorylethynylbenzene
SMILESCCCCOP(=O)(C#Cc1ccccc1)OCCCC
InChIInChI=1S/C16H23O3P/c1-3-5-13-18-20(17,19-14-6-4-2)15-12-16-10-8-7-9-11-16/h7-11H,3-6,13-14H2,1-2H3
InChIKeyRHDHPLMCNAFMPL-UHFFFAOYSA-N
MW294.33 g/mol
LogP4.82
Rot. Bonds8

About 2-dibutoxyphosphorylethynylbenzene

2-dibutoxyphosphorylethynylbenzene (PubChem CID 10541814) has the molecular formula C16H23O3P and a molecular weight of 294.33 g/mol. Its IUPAC name is 2-dibutoxyphosphorylethynylbenzene.

Molecular Properties

Compound Name2-dibutoxyphosphorylethynylbenzene
PubChem CID10541814
Molecular FormulaC16H23O3P
Molecular Weight294.33 g/mol
Exact Mass294.14
IUPAC Name2-dibutoxyphosphorylethynylbenzene
SMILESCCCCOP(=O)(C#Cc1ccccc1)OCCCC
InChIInChI=1S/C16H23O3P/c1-3-5-13-18-20(17,19-14-6-4-2)15-12-16-10-8-7-9-11-16/h7-11H,3-6,13-14H2,1-2H3
InChIKeyRHDHPLMCNAFMPL-UHFFFAOYSA-N
XLogP4.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

dibutoxyphosphorylsulfanylbenzene
CID 12968047
butyl 3-phenylprop-2-ynoate
CID 11769566
1-pentoxy-4-(2-phenylethynyl)benzene
CID 139636214
biphenylene;bis(dibutyl hydrogen phosphate)
CID 87094154
benzene;tributyl phosphate
CID 69440959
[butoxy(fluoro)phosphoryl]benzene
CID 23235617
1-butoxy-4-[2-[4-(4-phenylbuta-1,3-diynyl)phenyl]ethynyl]benzene
CID 141226399
butoxy(2-phenylethyl)phosphinic acid
CID 150976148
1-(2-diethoxyphosphorylethynyl)-3-methylbenzene
CID 102337418
3-(2-diethoxyphosphorylethynyl)pyridine
CID 11107433
N-benzylhydroxylamine;dibutyl hydrogen phosphate
CID 158905172
di(tridecoxy)phosphorylbenzene
CID 87531060

Frequently Asked Questions

What is the IUPAC name of 2-dibutoxyphosphorylethynylbenzene?
The IUPAC name of 2-dibutoxyphosphorylethynylbenzene (CID 10541814) is 2-dibutoxyphosphorylethynylbenzene.
What is the SMILES notation for 2-dibutoxyphosphorylethynylbenzene?
The canonical SMILES for 2-dibutoxyphosphorylethynylbenzene is CCCCOP(=O)(C#Cc1ccccc1)OCCCC.
What is the InChIKey of 2-dibutoxyphosphorylethynylbenzene?
The InChIKey is RHDHPLMCNAFMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23O3P/c1-3-5-13-18-20(17,19-14-6-4-2)15-12-16-10-8-7-9-11-16/h7-11H,3-6,13-14H2,1-2H3.
What are the key properties of 2-dibutoxyphosphorylethynylbenzene?
2-dibutoxyphosphorylethynylbenzene has a molecular weight of 294.33 g/mol, XLogP of 4.82, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibutoxyphosphorylethynylbenzene is sourced from PubChem (CID 10541814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).